Vitas-M small molecule compound
(E)-{2-(3-butoxyphenyl)-1-[3-(1H-imidazol-3-ium-1-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene}(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
Catalog ID
STL040806
SMILES CCCCOc1cccc(c1)C1/C(=C(/c2ccc3c(c2)OCCO3)\[O-])/C(=O)C(=O)N1CCCn1cc[nH+]c1
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C29H31N3O6 MW 517.58 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H31N3O6/c1-2-3-14-36-22-7-4-6-20(17-22)26-25(27(33)21-8-9-23-24(18-21)38-16-15-37-23)28(34)29(35)32(26)12-5-11-31-13-10-30-19-31/h4,6-10,13,17-19,26,33H,2-3,5,11-12,14-16H2,1H3/b27-25+InChIKey
JPHDSMHITSAEKE-IMVLJIQESA-NSynonyms
(4E)5(3BUTOXYPHENYL)4(23DIHYDRO14BENZODIOXIN6YL(HYDROXY)METHYLIDENE)1(3IMIDAZOL1YLPROPYL)PYRROLIDINE23DIONE
(E)(2(3butoxyphenyl)1(3(1Himidazol3ium1yl)propyl)45dioxopyrrolidin3ylidene)(23dihydro14benzodioxin6yl)methanolate
587009721
CCCCOC1=CC=CC(=C1)C2C(=C(C3=CC4=C(C=C3)OCCO4)O)C(=O)C(=O)N2CCCN5C=CN=C5
CCCCOc1cccc(c1)C1C(=C(c2ccc3c(c2)OCCO3)(O))C(=O)C(=O)N1CCCn1cc(nH+)c1
InChI=1SC29H31N3O6c12314362274620(1722)2625(27(33)21892324(1821)3816153723)28(34)29(35)32(26)12511311310301931h46101317192633H23511121416H21H3b2725+
MFCD18248061
ZINC000102866789
ZINC000102866792
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